(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid

C15H28O3 — CID 162994197

IUPAC(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid
SMILESC[C@@H](CC[C@@H]1C(C)(C)CCC[C@@]1(C)O)CC(=O)O
InChIInChI=1S/C15H28O3/c1-11(10-13(16)17)6-7-12-14(2,3)8-5-9-15(12,4)18/h11-12,18H,5-10H2,1-4H3,(H,16,17)/t11-,12+,15+/m0/s1
InChIKeyXHIZLLMJEWQQGF-YWPYICTPSA-N
MW256.39 g/mol
LogP3.45
Rot. Bonds5

About (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid

(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid (PubChem CID 162994197) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid
PubChem CID162994197
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid
SMILESC[C@@H](CC[C@@H]1C(C)(C)CCC[C@@]1(C)O)CC(=O)O
InChIInChI=1S/C15H28O3/c1-11(10-13(16)17)6-7-12-14(2,3)8-5-9-15(12,4)18/h11-12,18H,5-10H2,1-4H3,(H,16,17)/t11-,12+,15+/m0/s1
InChIKeyXHIZLLMJEWQQGF-YWPYICTPSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid with MolForge

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Related Compounds

4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
Cyclohexaneacetic acid, 3,3,5-trimethyl-
CID 102954
2-Methyl-2-(4-oxocyclohexyl)propanoic acid
CID 86690103
Labdanic Acid
CID 11186394
IG 10
CID 68890
p-Menthane-3-carboxylic acid
CID 97896
p-Menthane-3-carboxylic acid, (1R,3R,4S)-
CID 85256
Labdanolic acid
CID 23844029
Diaporol I
CID 71461981
5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 3430304
Cyclohexaneacetic acid, alpha,alpha-dimethyl-
CID 177742
(1r,4r)-4-Tert-butyl-1-methylcyclohexane-1-carboxylic acid
CID 826079

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid (CID 162994197) is (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid is C[C@@H](CC[C@@H]1C(C)(C)CCC[C@@]1(C)O)CC(=O)O.
What is the InChIKey of (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid?
The InChIKey is XHIZLLMJEWQQGF-YWPYICTPSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(10-13(16)17)6-7-12-14(2,3)8-5-9-15(12,4)18/h11-12,18H,5-10H2,1-4H3,(H,16,17)/t11-,12+,15+/m0/s1.
What are the key properties of (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid?
(3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid has a molecular weight of 256.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoic acid is sourced from PubChem (CID 162994197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).